(2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane

C19H22FNO2S — CID 95079257

IUPAC(2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
SMILESCc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C19H22FNO2S/c1-15-10-12-16(13-11-15)18-8-3-2-6-14-21(18)24(22,23)19-9-5-4-7-17(19)20/h4-5,7,9-13,18H,2-3,6,8,14H2,1H3/t18-/m0/s1
InChIKeyLQXXAZDGKYHHPZ-SFHVURJKSA-N
MW347.46 g/mol
LogP4.44
Rot. Bonds3

About (2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane

(2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane (PubChem CID 95079257) has the molecular formula C19H22FNO2S and a molecular weight of 347.46 g/mol. Its IUPAC name is (2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane.

Molecular Properties

Compound Name(2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
PubChem CID95079257
Molecular FormulaC19H22FNO2S
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name(2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
SMILESCc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C19H22FNO2S/c1-15-10-12-16(13-11-15)18-8-3-2-6-14-21(18)24(22,23)19-9-5-4-7-17(19)20/h4-5,7,9-13,18H,2-3,6,8,14H2,1H3/t18-/m0/s1
InChIKeyLQXXAZDGKYHHPZ-SFHVURJKSA-N
XLogP4.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane
CID 53096243
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
(2R)-2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 51856140
(2S)-2-(4-methylphenyl)-1-(2,4,5-trimethylphenyl)sulfonylpiperidine
CID 92502946
(2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane
CID 95079074
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 51169907
1-(2,5-dimethylphenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 50747098
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
2-cyclohexyl-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 61045786
1-(2-fluorophenyl)sulfonyl-2-propylpiperidine
CID 83052559
2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane
CID 116639734
2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096219

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane?
The IUPAC name of (2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane (CID 95079257) is (2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane.
What is the SMILES notation for (2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane?
The canonical SMILES for (2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane is Cc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of (2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane?
The InChIKey is LQXXAZDGKYHHPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-15-10-12-16(13-11-15)18-8-3-2-6-14-21(18)24(22,23)19-9-5-4-7-17(19)20/h4-5,7,9-13,18H,2-3,6,8,14H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane?
(2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane has a molecular weight of 347.46 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane is sourced from PubChem (CID 95079257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).